5-(cycloheptylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

C12H17N5O — CID 115679991

IUPAC5-(cycloheptylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESc1n[nH]c(-c2noc(CC3CCCCCC3)n2)n1
InChIInChI=1S/C12H17N5O/c1-2-4-6-9(5-3-1)7-10-15-12(17-18-10)11-13-8-14-16-11/h8-9H,1-7H2,(H,13,14,16)
InChIKeyBYBPGTOOKHGMOK-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.37
Rot. Bonds3

About 5-(cycloheptylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

5-(cycloheptylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (PubChem CID 115679991) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-(cycloheptylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(cycloheptylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
PubChem CID115679991
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name5-(cycloheptylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESc1n[nH]c(-c2noc(CC3CCCCCC3)n2)n1
InChIInChI=1S/C12H17N5O/c1-2-4-6-9(5-3-1)7-10-15-12(17-18-10)11-13-8-14-16-11/h8-9H,1-7H2,(H,13,14,16)
InChIKeyBYBPGTOOKHGMOK-UHFFFAOYSA-N
XLogP2.37
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 60836414
1-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanone
CID 63346839
2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 66434416
[1-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanol
CID 111544232
5-(cyclohexylmethyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 667308
3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79201269
5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 55057831
5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62944633
N-[1-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 55202802
N-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63348232
5-(cyclohexylmethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 888719
5-(cyclohexylmethyl)-3-methyl-1,2,4-oxadiazole
CID 127318368

Frequently Asked Questions

What is the IUPAC name of 5-(cycloheptylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(cycloheptylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (CID 115679991) is 5-(cycloheptylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(cycloheptylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(cycloheptylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is c1n[nH]c(-c2noc(CC3CCCCCC3)n2)n1.
What is the InChIKey of 5-(cycloheptylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is BYBPGTOOKHGMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-2-4-6-9(5-3-1)7-10-15-12(17-18-10)11-13-8-14-16-11/h8-9H,1-7H2,(H,13,14,16).
What are the key properties of 5-(cycloheptylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
5-(cycloheptylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 247.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cycloheptylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 115679991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).